methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate

C36H47N3O12 — CID 6636293

IUPACmethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCC1CC(OC(=O)NCc2ccc3c(c2)OCO3)CC2(CCCC(COC(=O)NCCc3ccccc3OC)O2)O1
InChIInChI=1S/C36H47N3O12/c1-23(33(41)45-3)39-32(40)13-11-26-18-28(49-35(43)38-20-24-10-12-30-31(17-24)48-22-47-30)19-36(50-26)15-6-8-27(51-36)21-46-34(42)37-16-14-25-7-4-5-9-29(25)44-2/h4-5,7,9-10,12,17,23,26-28H,6,8,11,13-16,18-22H2,1-3H3,(H,37,42)(H,38,43)(H,39,40)/t23-,26?,27?,28?,36?/m0/s1
InChIKeyWRFSIFWZUUVRQU-CKGWFHSFSA-N
MW713.78 g/mol
LogP3.89
Rot. Bonds14

About methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate

methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate (PubChem CID 6636293) has the molecular formula C36H47N3O12 and a molecular weight of 713.78 g/mol. Its IUPAC name is methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
PubChem CID6636293
Molecular FormulaC36H47N3O12
Molecular Weight713.78 g/mol
Exact Mass713.32
IUPAC Namemethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCC1CC(OC(=O)NCc2ccc3c(c2)OCO3)CC2(CCCC(COC(=O)NCCc3ccccc3OC)O2)O1
InChIInChI=1S/C36H47N3O12/c1-23(33(41)45-3)39-32(40)13-11-26-18-28(49-35(43)38-20-24-10-12-30-31(17-24)48-22-47-30)19-36(50-26)15-6-8-27(51-36)21-46-34(42)37-16-14-25-7-4-5-9-29(25)44-2/h4-5,7,9-10,12,17,23,26-28H,6,8,11,13-16,18-22H2,1-3H3,(H,37,42)(H,38,43)(H,39,40)/t23-,26?,27?,28?,36?/m0/s1
InChIKeyWRFSIFWZUUVRQU-CKGWFHSFSA-N
XLogP3.89
TPSA178.21 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.78
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate (CID 6636293) is methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate is COC(=O)[C@H](C)NC(=O)CCC1CC(OC(=O)NCc2ccc3c(c2)OCO3)CC2(CCCC(COC(=O)NCCc3ccccc3OC)O2)O1.
What is the InChIKey of methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
The InChIKey is WRFSIFWZUUVRQU-CKGWFHSFSA-N. The full InChI is InChI=1S/C36H47N3O12/c1-23(33(41)45-3)39-32(40)13-11-26-18-28(49-35(43)38-20-24-10-12-30-31(17-24)48-22-47-30)19-36(50-26)15-6-8-27(51-36)21-46-34(42)37-16-14-25-7-4-5-9-29(25)44-2/h4-5,7,9-10,12,17,23,26-28H,6,8,11,13-16,18-22H2,1-3H3,(H,37,42)(H,38,43)(H,39,40)/t23-,26?,27?,28?,36?/m0/s1.
What are the key properties of methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate has a molecular weight of 713.78 g/mol, XLogP of 3.89, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate is sourced from PubChem (CID 6636293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).